5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 469503
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2cc3c(OCO3)cc2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H18N4O3S/c1-10-18(27-11(2)20-10)19(24)23-6-5-14-13(8-23)17(22-21-14)12-3-4-15-16(7-12)26-9-25-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)
• InChIKey: KEAUXIONKFXYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,4-dimethyl-1,3-thiazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyr

理论计算性质

JChem

• Acid pKa: 14.06878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7328786
• LogD (pH = 7.4): 1.7330574
• Log P: 1.7330598
• 摩尔折射率: 101.0831 cm^3
• 极化性: 39.101532 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2